19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid

C41H83NO7S — CID 175238520

IUPAC19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)CCCCCCCCCCCCCCCCC)C(C)(O)CN.O=S(=O)(O)O
InChIInChI=1S/C41H81NO3.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(43)41(4,40(3,45)37-42)39(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h45H,5-37,42H2,1-4H3;(H2,1,2,3,4)
InChIKeyPAWNAJVFSYMQAK-UHFFFAOYSA-N
MW734.18 g/mol
LogP11.71
Rot. Bonds36

About 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid

19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid (PubChem CID 175238520) has the molecular formula C41H83NO7S and a molecular weight of 734.18 g/mol. Its IUPAC name is 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid.

Molecular Properties

Compound Name19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid
PubChem CID175238520
Molecular FormulaC41H83NO7S
Molecular Weight734.18 g/mol
Exact Mass733.59
IUPAC Name19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)CCCCCCCCCCCCCCCCC)C(C)(O)CN.O=S(=O)(O)O
InChIInChI=1S/C41H81NO3.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(43)41(4,40(3,45)37-42)39(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h45H,5-37,42H2,1-4H3;(H2,1,2,3,4)
InChIKeyPAWNAJVFSYMQAK-UHFFFAOYSA-N
XLogP11.71
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.18
LogP ≤ 511.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-hydroxy-2-methyltetradecan-3-one
CID 141154227
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride
CID 174412314
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
3-(aminomethyl)-3-ethylhexadecan-4-one
CID 116603894
sulfuric acid;tridecane
CID 91872702
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
3-amino-3-methylhexadecan-4-one
CID 116590430
2,2-dimethyl-3-oxoundecanamide
CID 139713201
bis(nonan-1-amine);sulfuric acid
CID 3055201
sodium 1-hydroxy-2-methyl-3-oxooctadecane-2-sulfonate
CID 118167561

Frequently Asked Questions

What is the IUPAC name of 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid?
The IUPAC name of 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid (CID 175238520) is 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid.
What is the SMILES notation for 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid?
The canonical SMILES for 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid is CCCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)CCCCCCCCCCCCCCCCC)C(C)(O)CN.O=S(=O)(O)O.
What is the InChIKey of 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid?
The InChIKey is PAWNAJVFSYMQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO3.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(43)41(4,40(3,45)37-42)39(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h45H,5-37,42H2,1-4H3;(H2,1,2,3,4).
What are the key properties of 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid?
19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid has a molecular weight of 734.18 g/mol, XLogP of 11.71, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid is sourced from PubChem (CID 175238520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).